CID 54711786

Chembl218047

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₅S

SMILES

COC1=CC=C(C=C1)CN2C3=C(C(=C(C2=O)C(=O)OC)O)N=CS3

InChI

InChI=1S/C16H14N2O5S/c1-22-10-5-3-9(4-6-10)7-18-14(20)11(16(21)23-2)13(19)12-15(18)24-8-17-12/h3-6,8,19H,7H2,1-2H3

InChIKey

MWVNIZZJLUUMEE-UHFFFAOYSA-N

Compound name

methyl 7-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 346.06235 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	347.069626	176.4
[M+Na]+	369.051568	188.1
[M-H]-	345.055074	182.0
[M+NH4]+	364.096173	190.2
[M+K]+	385.025508	183.7
[M+H-H2O]+	329.059610	168.9
[M+HCOO]-	391.060551	193.2
[M+CH3COO]-	405.076201	207.0
[M+Na-2H]-	367.037016	177.5
[M]+	346.06180142	185.7
[M]-	346.06289858	185.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.